2-(2-bromophenyl)sulfanyl-4-chloroaniline

C12H9BrClNS — CID 115469523

IUPAC2-(2-bromophenyl)sulfanyl-4-chloroaniline
SMILESNc1ccc(Cl)cc1Sc1ccccc1Br
InChIInChI=1S/C12H9BrClNS/c13-9-3-1-2-4-11(9)16-12-7-8(14)5-6-10(12)15/h1-7H,15H2
InChIKeyLUABHVAVDVZKDO-UHFFFAOYSA-N
MW314.63 g/mol
LogP4.84
Rot. Bonds2

About 2-(2-bromophenyl)sulfanyl-4-chloroaniline

2-(2-bromophenyl)sulfanyl-4-chloroaniline (PubChem CID 115469523) has the molecular formula C12H9BrClNS and a molecular weight of 314.63 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-4-chloroaniline.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-4-chloroaniline
PubChem CID115469523
Molecular FormulaC12H9BrClNS
Molecular Weight314.63 g/mol
Exact Mass312.93
IUPAC Name2-(2-bromophenyl)sulfanyl-4-chloroaniline
SMILESNc1ccc(Cl)cc1Sc1ccccc1Br
InChIInChI=1S/C12H9BrClNS/c13-9-3-1-2-4-11(9)16-12-7-8(14)5-6-10(12)15/h1-7H,15H2
InChIKeyLUABHVAVDVZKDO-UHFFFAOYSA-N
XLogP4.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.63
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-(2-bromophenyl)sulfanyl-4-chlorobenzene
CID 177169783
2-(2-bromophenyl)sulfanyl-4-fluoroaniline
CID 62378377
4-chloro-2-(2-methylphenyl)sulfanylaniline
CID 115469527
2-[(3-bromo-2-pyridinyl)sulfanyl]-4-chloroaniline
CID 115469551
4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
CID 113444406
4-amino-3-(2-bromophenyl)sulfanylbenzoic acid
CID 82795924
4-(2-bromophenyl)sulfanyl-2-chloro-5-methylaniline
CID 113334525
2-[(2-bromophenyl)sulfanylmethyl]-5-chloroaniline
CID 62102418
2-(2-bromophenyl)sulfanyl-5-chlorobenzenecarboximidamide
CID 62494952
4-(2-bromophenyl)sulfanyl-3,5-dichloroaniline
CID 106891313
2-(2-bromophenyl)sulfanyl-6-chloropyridin-3-amine
CID 115474601
N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864301

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-4-chloroaniline?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-4-chloroaniline (CID 115469523) is 2-(2-bromophenyl)sulfanyl-4-chloroaniline.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-4-chloroaniline?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-4-chloroaniline is Nc1ccc(Cl)cc1Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-4-chloroaniline?
The InChIKey is LUABHVAVDVZKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNS/c13-9-3-1-2-4-11(9)16-12-7-8(14)5-6-10(12)15/h1-7H,15H2.
What are the key properties of 2-(2-bromophenyl)sulfanyl-4-chloroaniline?
2-(2-bromophenyl)sulfanyl-4-chloroaniline has a molecular weight of 314.63 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-4-chloroaniline is sourced from PubChem (CID 115469523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).